Re: [Wien] Structure Factors

2015-10-31 Thread Peter Blaha
It first lists all the (nonspherical) contributions of all atomic spheres, than of the interstital and further down you can find the total structure factors. Am 31.10.2015 um 18:09 schrieb Bruno Landeros: Dear Blaha: Thank you for the tip about the valence structure factors. Still I am

Re: [Wien] Structure Factors

2015-10-31 Thread Bruno Landeros
Dear Peter At the end of the file there is a table with the structure factors but I would like to understand how to get this from the atomic contributions that come at the beggining of the output3 file. Thanks To: wien@zeus.theochem.tuwien.ac.at From: pbl...@theochem.tuwien.ac.at Date: Sat, 31

Re: [Wien] Structure Factors

2015-10-31 Thread Peter Blaha
This is similar than the construction of total structure factors as a sum of atomic formfactors (times the corresponding phase factor). However, our decomposition is different, because it is a spatial decomposition and contains in addition an interstital region. Am 31.10.2015 um 20:31 schrieb

Re: [Wien] Structure Factors

2015-10-31 Thread Bruno Landeros
Thank you, this was what I was looking for. Greetings Enviado desde mi iPhone > El 31/10/2015, a las 1:42 p.m., Peter Blaha > escribió: > > It first lists all the (nonspherical) contributions of all atomic spheres, > than of the interstital and further down

Re: [Wien] Structure Factors

2015-10-31 Thread Peter Blaha
lapw3 calculates static X-ray structure factors, so they can be directly compared to the experimental ones. PS: Often, it gives better agreement, when you just take the valence structrure factors and add the core strucutre factors from atomic HF-theory (after all, this is how experimental